13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid

C20H36O6 — CID 162822051

IUPAC13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid
SMILESCC(CCCCCCCCCC=CC(=O)O)OC1OC(C)C(O)CC1O
InChIInChI=1S/C20H36O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h11,13,15-18,20-22H,3-10,12,14H2,1-2H3,(H,23,24)
InChIKeyVZEGHYGOTDETNP-UHFFFAOYSA-N
MW372.50 g/mol
LogP3.40
Rot. Bonds13

About 13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid

13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid (PubChem CID 162822051) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is 13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid.

Molecular Properties

Compound Name13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid
PubChem CID162822051
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid
SMILESCC(CCCCCCCCCC=CC(=O)O)OC1OC(C)C(O)CC1O
InChIInChI=1S/C20H36O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h11,13,15-18,20-22H,3-10,12,14H2,1-2H3,(H,23,24)
InChIKeyVZEGHYGOTDETNP-UHFFFAOYSA-N
XLogP3.40
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
CID 162822049
(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
CID 86289656
(8R)-8-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 90448377
(10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
CID 71514784
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
CID 86289709
(E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate
CID 159084045
(E,8R)-8-[(2R,3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid
CID 90448381
(E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-methylhept-2-enamide
CID 155735475
(E)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-4-en-3-one
CID 167492292
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
CID 144528479
tert-butyl (Z,6R)-6-[(3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155725513
tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 174031490

Frequently Asked Questions

What is the IUPAC name of 13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid?
The IUPAC name of 13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid (CID 162822051) is 13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid.
What is the SMILES notation for 13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid?
The canonical SMILES for 13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid is CC(CCCCCCCCCC=CC(=O)O)OC1OC(C)C(O)CC1O.
What is the InChIKey of 13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid?
The InChIKey is VZEGHYGOTDETNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h11,13,15-18,20-22H,3-10,12,14H2,1-2H3,(H,23,24).
What are the key properties of 13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid?
13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid has a molecular weight of 372.50 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid is sourced from PubChem (CID 162822051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).